Materials Data on Mo2PbSe2O11 by Materials Project

doi:10.17188/1733090

Title: Materials Data on Mo2PbSe2O11 by Materials Project

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Abstract

Mo2PbSe2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2PbSe2O11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.79 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1204412

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Mo2PbSe2O11; Mo-O-Pb-Se

OSTI Identifier:: 1733090

DOI:: https://doi.org/10.17188/1733090

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                    The Materials Project. Materials Data on Mo2PbSe2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733090.

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                    The Materials Project. Materials Data on Mo2PbSe2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733090

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                    The Materials Project. 2020.  
"Materials Data on Mo2PbSe2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733090.  https://www.osti.gov/servlets/purl/1733090. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1733090,

  title        = {Materials Data on Mo2PbSe2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2PbSe2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2PbSe2O11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.79 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom.},

  doi          = {10.17188/1733090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733090

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